benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

C31H39N3O8 — CID 6607850

About benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 6607850) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 6607850
• Molecular Formula: C31H39N3O8
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.27
• IUPAC Name: benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: O=C(C[C@H]1CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC[C@H](Cc2ccccc2)NC1=O)NCCOCCO
• InChI: InChI=1S/C31H39N3O8/c35-16-18-40-17-15-32-28(36)20-25-13-7-8-14-27(34-31(39)42-21-24-11-5-2-6-12-24)30(38)41-22-26(33-29(25)37)19-23-9-3-1-4-10-23/h1-12,25-27,35H,13-22H2,(H,32,36)(H,33,37)(H,34,39)/t25-,26+,27-/m1/s1
• InChIKey: YYCWRQVRYBBIDF-KWXIBIRDSA-N
• XLogP: 2.03
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The IUPAC name of benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 6607850) is benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

What is the SMILES notation for benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The canonical SMILES for benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is O=C(C[C@H]1CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC[C@H](Cc2ccccc2)NC1=O)NCCOCCO.

What is the InChIKey of benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The InChIKey is YYCWRQVRYBBIDF-KWXIBIRDSA-N. The full InChI is InChI=1S/C31H39N3O8/c35-16-18-40-17-15-32-28(36)20-25-13-7-8-14-27(34-31(39)42-21-24-11-5-2-6-12-24)30(38)41-22-26(33-29(25)37)19-23-9-3-1-4-10-23/h1-12,25-27,35H,13-22H2,(H,32,36)(H,33,37)(H,34,39)/t25-,26+,27-/m1/s1.

What are the key properties of benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 581.67 g/mol, XLogP of 2.03, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 6607850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).